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Summary Geometry Related PDB entries

KAV

Summary

Name:	N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
Formula:	C23 H19 F3 N6 O2
Formal charge:	0
Formula weight:	468.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
OpenEye OEToolkits	2.0.6	~{N}-[6-[1-methyl-2-[[4-(trifluoromethyl)phenyl]amino]benzimidazol-5-yl]oxypyrimidin-4-yl]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc(NC(C2CC2)=O)ncn3)cc4)n5
InChI	InChI	1.03	InChI=1S/C23H19F3N6O2/c1-32-18-9-8-16(34-20-11-19(27-12-28-20)31-21(33)13-2-3-13)10-17(18)30-22(32)29-15-6-4-14(5-7-15)23(24,25)26/h4-13H,2-3H2,1H3,(H,29,30)(H,27,28,31,33)
InChIKey	InChI	1.03	YGSUBARKRPZWKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
SMILES	CACTVS	3.385	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5
SMILES	OpenEye OEToolkits	2.0.6	Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5

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PDB entries from 2024-11-13

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